70290533
  -OEChem-04232412153D

 71 74  0     1  0  0  0  0  0999 V2000
    3.0408    0.3585   -1.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -3.9953   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.9403    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -0.7475    1.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -2.1601    0.5784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    1.3504   -0.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -3.1444    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634    0.0580   -1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1627   -0.9777   -1.7410 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -2.6439    0.7166 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5493   -0.9237    0.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2515   -2.1693   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -2.0601    1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.3109   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    2.6105   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.2512    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -2.8856   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    3.6457   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8254   -2.1513   -0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3610    0.6834   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    3.1987    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659   -1.2975   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    0.5836   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    3.4899   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    2.4946    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    3.0769   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    2.0817    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.1880   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    2.3729    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246    0.0934    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -0.7182   -1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876   -0.1605    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293   -0.7036   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114    0.1132    1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0832   -0.9553   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9671   -0.1486    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7037   -0.6833    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648   -3.7382    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -1.1265    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -2.9405   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -2.0302   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -2.6686    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -1.9705    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.3874    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   -1.2215    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    3.0028   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    2.4049   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    2.2554    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.6651    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    4.5865   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    3.8815    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -1.5118    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    1.3205   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -0.3133   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -0.5497   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9237   -0.7663   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -1.9052   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437   -3.6511    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7997   -2.6745    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    4.0353   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    2.2703    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -0.1849   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    3.3019   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    1.5333    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    2.0497    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    0.5098    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -0.9624   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449    0.5320    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6825   -1.3742   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4456    0.0641    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7621   -0.8906    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 23  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 44  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 45  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 62  1  0  0  0  0
  9 31  2  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  2  0  0  0  0
 25 61  1  0  0  0  0
 26 29  2  0  0  0  0
 26 63  1  0  0  0  0
 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  1  0  0  0  0
 35 69  1  0  0  0  0
 36 37  2  0  0  0  0
 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70290533

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
73
151
31
4
22
17
158
59
192
13
97
147
84
114
67
106
2
203
163
29
161
6
57
204
142
129
169
102
113
79
27
120
132
21
62
124
38
213
5
206
14
156
8
208
220
191
18
74
36
104
178
40
181
189
115
88
197
182
177
139
141
216
121
175
130
112
172
52
96
58
24
185
41
126
184
95
154
54
99
165
148
35
211
221
143
51
12
85
122
100
162
118
98
71
69
16
92
20
149
45
86
209
43
91
77
37
164
138
49
190
46
26
80
125
3
47
183
11
140
145
170
61
87
116
135
32
9
128
212
134
207
75
70
60
56
81
176
146
199
72
50
19
166
48
186
157
144
28
214
42
160
187
179
90
219
10
188
150
103
198
173
217
127
171
218
215
136
200
7
196
101
65
63
205
133
123
152
25
155
76
168
39
66
195
23
83
107
64
131
153
117
44
110
210
194
108
93
137
82
167
15
34
174
119
159
94
55
89
68
78
202
105
201
30
180
33
193
53
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.57
10 0.3
11 0.33
13 0.27
14 0.57
15 0.3
16 0.3
17 0.57
18 0.14
19 0.33
2 -0.57
20 0.06
21 -0.14
23 0.57
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.12
29 -0.15
3 -0.57
30 -0.15
31 0.16
33 0.31
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 -0.9
44 0.36
45 0.37
5 -0.73
58 0.36
59 0.36
6 -0.66
60 0.15
61 0.15
62 0.37
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.99
70 0.15
71 0.15
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 7 cation
1 7 donor
1 8 donor
1 9 acceptor
5 4 10 11 12 13 rings
6 21 24 25 26 27 29 rings
6 32 33 34 35 36 37 rings
6 9 28 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
04308C6500000001

> <PUBCHEM_MMFF94_ENERGY>
89.0042

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.08

> <PUBCHEM_SHAPE_FINGERPRINT>
11607047 141 17131840854795882804
12522641 24 17989203772495702296
12717326 120 16298964185162753769
13533116 47 18412541029003021257
13617811 41 18113623409226922836
13751561 76 17676485055535907329
14017578 113 17417537891326989313
14118638 360 18411700994147079337
15183329 4 13695589932665782607
15328684 2 17632590327300573265
15721738 202 18343580720465398568
1577012 14 17918276485554703341
16112460 7 18342458171028873539
17852330 31 18338529633590045659
20771845 171 17967540112242572492
21049683 271 18187089425565860452
21781055 127 16702038456573682055
21792938 703 18261954180639047147
255183 451 18341051814031158716
4093350 32 17846787329172330837
4149490 64 18409168852789927331
437795 51 18040714774974738174
70251023 43 18338232644837617554
9962374 69 18412257355435909783

> <PUBCHEM_SHAPE_MULTIPOLES>
713.95
28.24
4.34
1.62
63.03
0.37
-0.3
-12.87
-3.67
-14.83
0.06
1.5
0.02
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1520.474

> <PUBCHEM_SHAPE_VOLUME>
395.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$